C16H18ClN3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1C7I
FormulaC16H18ClN3O4S
IUPAC InChI Key
NGAHHDJYGSLMOC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H18ClN3O4S/c1-8(2)25(23,24)14-10(17)6-7-12(13(14)21)19-16-18-11-5-3-4-9(11)15(22)20-16/h6-8,18-19,21H,3-5H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(c(c1S(=O)(=O)C(C)C)O)NC1=[N]=[C](=O)C2=C(N1)CCC2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755033
ChEMBL ID 3354825
Visibility Public
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1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:16:46 (hh:mm:ss)

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